NPASS drugs

Drug Information

Drug ID:	NPD4628
Drug Name:	Lifibrol
Molecular Formula:	C21H26O4
Canonical SMILES:	OC(COc1ccc(cc1)C(=O)O)CCc1ccc(cc1)C(C)(C)C
Standard InCHI:	InChI=1S/C21H26O4/c1-21(2,3)17-9-4-15(5-10-17)6-11-18(22)14-25-19-12-7-16(8-13-19)20(23)24/h4-5,7-10,12-13,18,22H,6,11,14H2,1-3H3,(H,23,24)
Standard InCHIKey:	LNXBEIZREVRNTF-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4628

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	216
0.1-0.2	924
0.2-0.3	1788
0.3-0.4	3776
0.4-0.5	7354
0.5-0.6	4957
0.6-0.7	3473
0.7-0.8	7842
0.8-0.85	533
0.85-0.9	25
0.9-0.95	2
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9014	NPC473090
High Similarity	0.9007	NPC184053
High Similarity	0.8889	NPC2596
High Similarity	0.8767	NPC66991
High Similarity	0.8767	NPC472969
High Similarity	0.8741	NPC110211
High Similarity	0.8731	NPC221798
High Similarity	0.8716	NPC140133
High Similarity	0.8707	NPC98809
High Similarity	0.8707	NPC476394
High Similarity	0.8699	NPC286038
High Similarity	0.8696	NPC104854
High Similarity	0.869	NPC469683
High Similarity	0.8649	NPC473091
High Similarity	0.863	NPC291153
High Similarity	0.8621	NPC469615
High Similarity	0.8603	NPC204579
High Similarity	0.8582	NPC291189
High Similarity	0.8582	NPC69403
High Similarity	0.8542	NPC326065
High Similarity	0.8533	NPC294511
High Similarity	0.8533	NPC75695
High Similarity	0.8533	NPC121615
High Similarity	0.8533	NPC48671
High Similarity	0.8511	NPC311339
High Similarity	0.8503	NPC9370
High Similarity	0.8503	NPC287495
Intermediate Similarity	0.8471	NPC255787
Intermediate Similarity	0.8467	NPC475236
Intermediate Similarity	0.8435	NPC260152
Intermediate Similarity	0.8431	NPC7059
Intermediate Similarity	0.8414	NPC80098
Intermediate Similarity	0.8411	NPC36130
Intermediate Similarity	0.8411	NPC267091
Intermediate Similarity	0.8411	NPC134905
Intermediate Similarity	0.8408	NPC41689
Intermediate Similarity	0.84	NPC228842
Intermediate Similarity	0.84	NPC182350
Intermediate Similarity	0.8392	NPC64230
Intermediate Similarity	0.8392	NPC71638
Intermediate Similarity	0.8392	NPC294470
Intermediate Similarity	0.8389	NPC14875
Intermediate Similarity	0.8387	NPC79571
Intermediate Similarity	0.8369	NPC302844
Intermediate Similarity	0.8367	NPC471028
Intermediate Similarity	0.8367	NPC46161
Intermediate Similarity	0.8367	NPC239608
Intermediate Similarity	0.8366	NPC10205
Intermediate Similarity	0.8357	NPC109778
Intermediate Similarity	0.8357	NPC86774
Intermediate Similarity	0.8357	NPC327457
Intermediate Similarity	0.8355	NPC137813
Intermediate Similarity	0.8355	NPC157898
Intermediate Similarity	0.8344	NPC243891
Intermediate Similarity	0.8333	NPC111785
Intermediate Similarity	0.8323	NPC8389
Intermediate Similarity	0.8323	NPC472299
Intermediate Similarity	0.8312	NPC471405
Intermediate Similarity	0.8312	NPC194499
Intermediate Similarity	0.8301	NPC191046
Intermediate Similarity	0.8301	NPC62051
Intermediate Similarity	0.8301	NPC194095
Intermediate Similarity	0.8301	NPC469888
Intermediate Similarity	0.8301	NPC327032
Intermediate Similarity	0.8298	NPC473777
Intermediate Similarity	0.8289	NPC472420
Intermediate Similarity	0.8289	NPC472423
Intermediate Similarity	0.8289	NPC474744
Intermediate Similarity	0.8289	NPC471676
Intermediate Similarity	0.8289	NPC474772
Intermediate Similarity	0.8289	NPC263384
Intermediate Similarity	0.8289	NPC472422
Intermediate Similarity	0.8289	NPC244577
Intermediate Similarity	0.8288	NPC51181
Intermediate Similarity	0.8288	NPC79908
Intermediate Similarity	0.8284	NPC61779
Intermediate Similarity	0.8278	NPC327962
Intermediate Similarity	0.8278	NPC88886
Intermediate Similarity	0.8278	NPC104172
Intermediate Similarity	0.8276	NPC23870
Intermediate Similarity	0.8273	NPC121104
Intermediate Similarity	0.8267	NPC300988
Intermediate Similarity	0.8267	NPC10990
Intermediate Similarity	0.8261	NPC49938
Intermediate Similarity	0.8258	NPC43638
Intermediate Similarity	0.8258	NPC123153
Intermediate Similarity	0.8255	NPC474044
Intermediate Similarity	0.8255	NPC30890
Intermediate Similarity	0.8247	NPC180901
Intermediate Similarity	0.8247	NPC300757
Intermediate Similarity	0.8239	NPC263212
Intermediate Similarity	0.8235	NPC243171
Intermediate Similarity	0.8235	NPC131121
Intermediate Similarity	0.8235	NPC273483
Intermediate Similarity	0.8235	NPC285623
Intermediate Similarity	0.8235	NPC171651
Intermediate Similarity	0.8235	NPC35567
Intermediate Similarity	0.8235	NPC256141
Intermediate Similarity	0.8231	NPC65833
Intermediate Similarity	0.8231	NPC31081
Intermediate Similarity	0.8231	NPC245219
Intermediate Similarity	0.8228	NPC308156
Intermediate Similarity	0.8224	NPC475890
Intermediate Similarity	0.8224	NPC472421
Intermediate Similarity	0.8219	NPC124269
Intermediate Similarity	0.8219	NPC473988
Intermediate Similarity	0.8219	NPC289690
Intermediate Similarity	0.8219	NPC288452
Intermediate Similarity	0.8217	NPC92589
Intermediate Similarity	0.8217	NPC469889
Intermediate Similarity	0.8217	NPC97812
Intermediate Similarity	0.8214	NPC473744
Intermediate Similarity	0.8214	NPC2401
Intermediate Similarity	0.8207	NPC471069
Intermediate Similarity	0.8207	NPC471068
Intermediate Similarity	0.8205	NPC43761
Intermediate Similarity	0.82	NPC130176
Intermediate Similarity	0.82	NPC99454
Intermediate Similarity	0.82	NPC473149
Intermediate Similarity	0.82	NPC71821
Intermediate Similarity	0.82	NPC316769
Intermediate Similarity	0.8199	NPC313304
Intermediate Similarity	0.8194	NPC212729
Intermediate Similarity	0.8194	NPC303217
Intermediate Similarity	0.8194	NPC471787
Intermediate Similarity	0.8194	NPC88007
Intermediate Similarity	0.8194	NPC127406
Intermediate Similarity	0.8188	NPC280404
Intermediate Similarity	0.8188	NPC277426
Intermediate Similarity	0.8188	NPC213900
Intermediate Similarity	0.8188	NPC210425
Intermediate Similarity	0.8188	NPC71739
Intermediate Similarity	0.8188	NPC86373
Intermediate Similarity	0.8188	NPC471305
Intermediate Similarity	0.8187	NPC177362
Intermediate Similarity	0.8182	NPC114116
Intermediate Similarity	0.8182	NPC303950
Intermediate Similarity	0.8182	NPC223701
Intermediate Similarity	0.8182	NPC472583
Intermediate Similarity	0.8182	NPC293286
Intermediate Similarity	0.8182	NPC7989
Intermediate Similarity	0.817	NPC471677
Intermediate Similarity	0.817	NPC295650
Intermediate Similarity	0.817	NPC471229
Intermediate Similarity	0.817	NPC262039
Intermediate Similarity	0.817	NPC472580
Intermediate Similarity	0.817	NPC278476
Intermediate Similarity	0.817	NPC319910
Intermediate Similarity	0.817	NPC262038
Intermediate Similarity	0.817	NPC124842
Intermediate Similarity	0.817	NPC254412
Intermediate Similarity	0.817	NPC11892
Intermediate Similarity	0.817	NPC215921
Intermediate Similarity	0.817	NPC70016
Intermediate Similarity	0.8169	NPC125153
Intermediate Similarity	0.8163	NPC136649
Intermediate Similarity	0.8163	NPC155552
Intermediate Similarity	0.8158	NPC291049
Intermediate Similarity	0.8158	NPC233267
Intermediate Similarity	0.8158	NPC212257
Intermediate Similarity	0.8158	NPC89442
Intermediate Similarity	0.8158	NPC474305
Intermediate Similarity	0.8158	NPC146014
Intermediate Similarity	0.8158	NPC472628
Intermediate Similarity	0.8158	NPC103116
Intermediate Similarity	0.8158	NPC477941
Intermediate Similarity	0.8156	NPC194979
Intermediate Similarity	0.8153	NPC24164
Intermediate Similarity	0.8153	NPC476373
Intermediate Similarity	0.8153	NPC18986
Intermediate Similarity	0.8153	NPC53889
Intermediate Similarity	0.8153	NPC328093
Intermediate Similarity	0.8153	NPC239966
Intermediate Similarity	0.8153	NPC21046
Intermediate Similarity	0.8153	NPC203020
Intermediate Similarity	0.8151	NPC471071
Intermediate Similarity	0.8151	NPC471072
Intermediate Similarity	0.8151	NPC471070
Intermediate Similarity	0.8151	NPC188879
Intermediate Similarity	0.8151	NPC62735
Intermediate Similarity	0.8151	NPC284409
Intermediate Similarity	0.8148	NPC264976
Intermediate Similarity	0.8146	NPC472627
Intermediate Similarity	0.8146	NPC176869
Intermediate Similarity	0.8146	NPC122828
Intermediate Similarity	0.8146	NPC81835
Intermediate Similarity	0.8146	NPC477483
Intermediate Similarity	0.8146	NPC40086
Intermediate Similarity	0.8146	NPC211466
Intermediate Similarity	0.8146	NPC325032
Intermediate Similarity	0.8146	NPC476182
Intermediate Similarity	0.8146	NPC294972
Intermediate Similarity	0.8146	NPC44721
Intermediate Similarity	0.8146	NPC3779
Intermediate Similarity	0.8143	NPC37512
Intermediate Similarity	0.8141	NPC156818
Intermediate Similarity	0.8141	NPC289322
Intermediate Similarity	0.8141	NPC160512
Intermediate Similarity	0.8141	NPC68324
Intermediate Similarity	0.8141	NPC114179

Drug Structure

NPD4628 OpenBabel08211705262D 27 28 0 0 1 0 0 0 0 0999 V2000 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5622 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 9 1 0 0 0 0 4 15 2 0 0 0 0 5 10 2 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 16 2 0 0 0 0 8 13 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000857
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	342.18
ALogP	0.4376
MLogP	3.33
XLogP	7.18
HDA	3
HBD	2
Rotatable Bonds	13
TPSA	66.76
RO5 Violation	1